Molecule

ID:57580

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrN₃O
Molecular Mass
232.0778
Exact Mass
231.00072396
Charge
0
InChI
InChI=1S/C7H10BrN3O/c1-4-7(8)5(2)11(10-4)3-6(9)12/h3H2,1-2H3,(H2,9,12)
InChIKey
DRKYWVZYCLJRBS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)Cn1nc(c(c1C)Br)C
Isomeric Smiles
n1(c(c(c(n1)C)Br)C)CC(=O)N
Calculated Properties
JChem
Acid pKa
14.512473
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.17118184
LogD (pH = 7.4)
0.17182255
Log P
0.17183068
Molar Refractivity
60.2322
Polarizability
18.552223
Polar Surface Area
60.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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